NP-MRD: Showing NP-Card for (3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid (NP0221820)

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Record Information

Version

2.0

Created at

2022-09-05 23:29:52 UTC

Updated at

2022-09-05 23:29:53 UTC

NP-MRD ID

NP0221820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid

Description

160759-36-4 Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid is found in Pinna muricata. Based on a literature review very few articles have been published on 160759-36-4.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201292D          

 51 58  0  0  1  0            999 V2000
    3.2315    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921   -2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -2.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6408   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818   -2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -2.5897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0669   -3.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1880   -3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -5.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3580   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -5.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5929   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -2.5056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7524   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -5.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7749   -6.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -5.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1546   -5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -4.2859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5561   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 22 21  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 36 42  1  0  0  0  0
  2 42  1  0  0  0  0
 34 43  1  0  0  0  0
 31 43  1  0  0  0  0
 31 44  1  0  0  0  0
 27 44  1  1  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  1  0  0  0
 25 51  1  0  0  0  0
M  END


  Mrv1652309062201292D          

 51 58  0  0  1  0            999 V2000
    3.2315    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921   -2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -2.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6408   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818   -2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -2.5897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0669   -3.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1880   -3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -5.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3580   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -5.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5929   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -2.5056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7524   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -5.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7749   -6.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -5.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1546   -5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -4.2859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5561   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 22 21  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 36 42  1  0  0  0  0
  2 42  1  0  0  0  0
 34 43  1  0  0  0  0
 31 43  1  0  0  0  0
 31 44  1  0  0  0  0
 27 44  1  1  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  1  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC23C[C@H]4CCCC5(CCC6(O5)O[C@@H](CC[C@@]6(C)O)CC(=C)CCCC5=NC[C@H](C)[C@@H](C)CC55CCC(=C[C@@H]5[C@H](O2)[C@@H](O3)[C@@H]1O)C(O)=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35-,37+,38?,39?,40?,41?/m0/s1

> <INCHI_KEY>
ZYFHPTPXLHNGQK-PBTOPYJBSA-N

> <FORMULA>
C41H61NO9

> <MOLECULAR_WEIGHT>
711.937

> <EXACT_MASS>
711.434632548

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.0294363272248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-diene-29-carboxylic acid

> <JCHEM_LOGP>
4.411329119258216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.059400911991407

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475465861995317

> <JCHEM_PKA_STRONGEST_BASIC>
6.765340570661933

> <JCHEM_POLAR_SURFACE_AREA>
136.27

> <JCHEM_REFRACTIVITY>
190.7487

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-diene-29-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.032   1.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.537   0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.069   0.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.639   0.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.026  -0.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.728  -2.131   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.155  -2.084   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.079  -3.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.278  -4.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.012  -5.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.615  -5.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.530  -6.917   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.074  -4.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.825  -3.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.838  -2.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.398  -2.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.155  -3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.694  -3.499   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.483  -2.176   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.446  -4.844   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.361  -4.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.773  -4.834   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.191  -6.430   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.551  -6.655   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.923  -8.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.344  -8.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.902  -9.459   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.268 -10.656   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.360 -10.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.561  -9.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.627  -7.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.029  -7.752   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.381  -6.331   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.380  -5.091   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.117  -3.615   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.525  -2.128   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.973  -2.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.081  -3.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.803  -4.677   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.404  -5.323   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.481  -6.183   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.085  -0.626   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.694  -6.139   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.230  -7.954   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.105  -9.815   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.527 -10.562   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.646 -12.098   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.812  -9.606   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.222 -10.226   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.647  -8.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.238  -8.176   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15   22                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   45   51                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   43   44                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36    2                                                       
CONECT   43   34   31                                                       
CONECT   44   31   27                                                       
CONECT   45   25   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   23   51                                                  
CONECT   51   50   25                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₁NO₉

Average Mass

711.9370 Da

Monoisotopic Mass

711.43463 Da

IUPAC Name

(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-diene-29-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC23C[C@H]4CCCC5(CCC6(O5)O[C@@H](CC[C@@]6(C)O)CC(=C)CCCC5=NC[C@H](C)[C@@H](C)CC55CCC(=C[C@@H]5[C@H](O2)[C@@H](O3)[C@@H]1O)C(O)=O)O4

InChI Identifier

InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35-,37+,38?,39?,40?,41?/m0/s1

InChI Key

ZYFHPTPXLHNGQK-PBTOPYJBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pinna muricata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Ketal
Oxepane
Azepine
Oxane
Tetrahydrofuran
Tertiary alcohol
Meta-dioxolane
Secondary alcohol
Ketimine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.41	ChemAxon
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.27 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	190.75 m³·mol⁻¹	ChemAxon
Polarizability	78.03 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028844

Chemspider ID

154991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid (NP0221820)

MOL for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

3D MOL for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

3D SDF for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

3D-SDF for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

PDB for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

3D PDB for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

SMILES for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

INCHI for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

Structure for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)

3D Structure for NP0221820 ((3r,11r,14s,23r,24s,31s,32s,33s,34r,35r)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-diene-29-carboxylic acid)